# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcc9130d-cc73-473b-b0e0-ca5cd9cf0897/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for LiSbO3 / Pnna (52) / materials id 4995](https://mdr.nims.go.jp/datasets/1095b906-83fa-4ff4-9421-00c1b718c4f9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.214280340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.907771490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.521451519999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.694594300000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.805405700000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.305405700000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.194594300000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.576182950000000, 0.707870620000000, 0.582030400000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.576182950000000, 0.792129380000000, 0.917969600000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.923817050000000, 0.292129380000000, 0.582030400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.412017370000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.587982630000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.912017370000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.076182950000000, 0.792129380000000, 0.082030400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.087982630000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.423817050000000, 0.207870620000000, 0.082030400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.423817050000000, 0.292129380000000, 0.417969600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.076182950000000, 0.707870620000000, 0.417969600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.923817050000000, 0.207870620000000, 0.917969600000000 ] mass: 15.999400 - symbol: Sb # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.094525400000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.250000000000000, 0.500000000000000, 0.594525400000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.905474600000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.405474600000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.191781019583615, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.203758467980342, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117350899392314 ] # c*unit_cell: lattice: - [ 5.214280340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.907771490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.521451519999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.000000000000000, 0.694594300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.805405700000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.305405700000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.500000000000000, 0.194594300000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.576182950000000, 0.707870620000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.576182950000000, 0.792129380000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.923817050000000, 0.292129380000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.412017370000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.587982630000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.912017370000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.076182950000000, 0.792129380000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.087982630000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.423817050000000, 0.207870620000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.423817050000000, 0.292129380000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.076182950000000, 0.707870620000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.923817050000000, 0.207870620000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.094525400000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.250000000000000, 0.500000000000000, 0.594525400000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.905474600000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.405474600000000 ] mass: 121.760000 reduced_to: 20supercell: lattice: - [ 10.428560680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.815542980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.521451519999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.375000000000000, 0.000000000000000, 0.694594300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875000000000000, 0.000000000000000, 0.694594300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.500000000000000, 0.694594300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.500000000000000, 0.694594300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.375000000000000, 0.250000000000000, 0.805405700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.875000000000000, 0.250000000000000, 0.805405700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.805405700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.805405700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.125000000000000, 0.000000000000000, 0.305405700000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.625000000000000, 0.000000000000000, 0.305405700000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.125000000000000, 0.500000000000000, 0.305405700000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.625000000000000, 0.500000000000000, 0.305405700000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.250000000000000, 0.194594300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.250000000000000, 0.194594300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.125000000000000, 0.750000000000000, 0.194594300000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.625000000000000, 0.750000000000000, 0.194594300000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.288091475000000, 0.353935310000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.788091475000000, 0.353935310000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.288091475000000, 0.853935310000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.788091475000000, 0.853935310000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.288091475000000, 0.396064690000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.788091475000000, 0.396064690000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.288091475000000, 0.896064690000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.788091475000000, 0.896064690000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.461908525000000, 0.146064690000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.961908525000000, 0.146064690000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.461908525000000, 0.646064690000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.961908525000000, 0.646064690000000, 0.582030400000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.206008685000000, 0.125000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.706008685000000, 0.125000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.206008685000000, 0.625000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.706008685000000, 0.625000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.293991315000000, 0.375000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.793991315000000, 0.375000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.293991315000000, 0.875000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.793991315000000, 0.875000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.456008685000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.956008685000000, 0.125000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.456008685000000, 0.625000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.956008685000000, 0.625000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.038091475000000, 0.396064690000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.538091475000000, 0.396064690000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.038091475000000, 0.896064690000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.538091475000000, 0.896064690000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.043991315000000, 0.375000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.543991315000000, 0.375000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.043991315000000, 0.875000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.543991315000000, 0.875000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.211908525000000, 0.103935310000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.711908525000000, 0.103935310000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.211908525000000, 0.603935310000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.711908525000000, 0.603935310000000, 0.082030400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.211908525000000, 0.146064690000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.711908525000000, 0.146064690000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.211908525000000, 0.646064690000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.711908525000000, 0.646064690000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.038091475000000, 0.353935310000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.538091475000000, 0.353935310000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.038091475000000, 0.853935310000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.538091475000000, 0.853935310000000, 0.417969600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.461908525000000, 0.103935310000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.961908525000000, 0.103935310000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.461908525000000, 0.603935310000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.961908525000000, 0.603935310000000, 0.917969600000000 ] mass: 15.999400 reduced_to: 61 - symbol: Sb # 65 coordinates: [ 0.375000000000000, 0.000000000000000, 0.094525400000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.875000000000000, 0.000000000000000, 0.094525400000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 67 coordinates: [ 0.375000000000000, 0.500000000000000, 0.094525400000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 68 coordinates: [ 0.875000000000000, 0.500000000000000, 0.094525400000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 69 coordinates: [ 0.125000000000000, 0.250000000000000, 0.594525400000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.625000000000000, 0.250000000000000, 0.594525400000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.125000000000000, 0.750000000000000, 0.594525400000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 72 coordinates: [ 0.625000000000000, 0.750000000000000, 0.594525400000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 73 coordinates: [ 0.125000000000000, 0.000000000000000, 0.905474600000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.625000000000000, 0.000000000000000, 0.905474600000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.125000000000000, 0.500000000000000, 0.905474600000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.625000000000000, 0.500000000000000, 0.905474600000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.375000000000000, 0.250000000000000, 0.405474600000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.875000000000000, 0.250000000000000, 0.405474600000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.375000000000000, 0.750000000000000, 0.405474600000000 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 80 coordinates: [ 0.875000000000000, 0.750000000000000, 0.405474600000000 ] mass: 121.760000 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.205013680000000, 0.018178510000000, 0.000000000000000 ] - [ 0.001039970000000, 1.169260480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102815780000000 ]- # 2 (Li) - [ 1.205013680000000, -0.018178510000000, 0.000000000000000 ] - [ -0.001039970000000, 1.169260480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102815780000000 ]- # 3 (Li) - [ 1.205013680000000, 0.018178510000000, 0.000000000000000 ] - [ 0.001039970000000, 1.169260480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102815780000000 ]- # 4 (Li) - [ 1.205013680000000, -0.018178510000000, 0.000000000000000 ] - [ -0.001039970000000, 1.169260480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102815780000000 ]- # 5 (O) - [ -2.228263700000000, -0.081019910000000, 0.392824200000000 ] - [ -0.150859100000000, -1.486837010000000, -0.190047670000000 ] - [ 0.371718430000000, -0.181995660000000, -1.894748490000000 ]- # 6 (O) - [ -2.228263700000000, 0.081019910000000, -0.392824200000000 ] - [ 0.150859100000000, -1.486837010000000, -0.190047670000000 ] - [ -0.371718430000000, -0.181995660000000, -1.894748490000000 ]- # 7 (O) - [ -2.228263700000000, -0.081019910000000, -0.392824200000000 ] - [ -0.150859100000000, -1.486837010000000, 0.190047670000000 ] - [ -0.371718430000000, 0.181995660000000, -1.894748490000000 ]- # 8 (O) - [ -1.665625850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.138000300000000, 0.962020280000000 ] - [ 0.000000000000000, 0.930325980000000, -2.232484790000000 ]- # 9 (O) - [ -1.665625850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.138000300000000, 0.962020280000000 ] - [ 0.000000000000000, 0.930325980000000, -2.232484790000000 ]- # 10 (O) - [ -1.665625850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.138000300000000, -0.962020280000000 ] - [ 0.000000000000000, -0.930325980000000, -2.232484790000000 ]- # 11 (O) - [ -2.228263700000000, 0.081019910000000, 0.392824200000000 ] - [ 0.150859100000000, -1.486837010000000, 0.190047670000000 ] - [ 0.371718430000000, 0.181995660000000, -1.894748490000000 ]- # 12 (O) - [ -1.665625850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.138000300000000, -0.962020280000000 ] - [ 0.000000000000000, -0.930325980000000, -2.232484790000000 ]- # 13 (O) - [ -2.228263700000000, 0.081019910000000, -0.392824200000000 ] - [ 0.150859100000000, -1.486837010000000, -0.190047670000000 ] - [ -0.371718430000000, -0.181995660000000, -1.894748490000000 ]- # 14 (O) - [ -2.228263700000000, -0.081019910000000, 0.392824200000000 ] - [ -0.150859100000000, -1.486837010000000, -0.190047670000000 ] - [ 0.371718430000000, -0.181995660000000, -1.894748490000000 ]- # 15 (O) - [ -2.228263700000000, -0.081019910000000, -0.392824200000000 ] - [ -0.150859100000000, -1.486837010000000, 0.190047670000000 ] - [ -0.371718430000000, 0.181995660000000, -1.894748490000000 ]- # 16 (O) - [ -2.228263700000000, 0.081019910000000, 0.392824200000000 ] - [ 0.150859100000000, -1.486837010000000, 0.190047670000000 ] - [ 0.371718430000000, 0.181995660000000, -1.894748490000000 ]- # 17 (Sb) - [ 4.917139570000000, -0.016841970000000, 0.000000000000000 ] - [ 0.515350750000000, 3.942413840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.919165990000000 ]- # 18 (Sb) - [ 4.917139570000000, 0.016841970000000, 0.000000000000000 ] - [ -0.515350750000000, 3.942413840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.919165990000000 ]- # 19 (Sb) - [ 4.917139570000000, -0.016841970000000, 0.000000000000000 ] - [ 0.515350750000000, 3.942413840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.919165990000000 ]- # 20 (Sb) - [ 4.917139570000000, 0.016841970000000, 0.000000000000000 ] - [ -0.515350750000000, 3.942413840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.919165990000000 ]dielectric_constant: - [ 4.033369150000000, 0.000000000000000, 0.000000000000000 ] - 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